Vibrational spectroscopy and structural characterization of neutral and cationic hydroxyacetone

Ende Huang; Siyue Liu; Xiaohu Zhou; Licheng Zhong; Shuze Ma; Ransheng Wang; Hongwei Li; Jinrong Yang; Xiao He; Wenrui Dong; Xueming Yang

doi:10.1016/j.molstruc.2024.139871

Vibrational spectroscopy and structural characterization of neutral and cationic hydroxyacetone

Ende Huang
, Siyue Liu
, Xiaohu Zhou
, Licheng Zhong
, Shuze Ma
, Ransheng Wang
, Hongwei Li
, Jinrong Yang
, Xiao He
, Wenrui Dong^*
, Xueming Yang

^*Corresponding author for this work

School of Chemistry and Molecular Engineering

Research output: Contribution to journal › Article › peer-review

1 Scopus citations

Abstract

In this study, we utilized the infrared (IR)–vacuum-ultraviolet (VUV) non-resonant ionization and fragmentation detected IR spectroscopy (NRIFD-IR) technique to explore the IR spectra (2700–7200 cm^-1) and the structures of both neutral and cationic hydroxyacetone. By comparing the experimentally obtained IR spectra with the anharmonic frequencies calculated at the B2PLYP-D3/cc-pVTZ and B3LYP-D3(BJ)/def2-TZVPP level of theory, we assigned the structures of hydroxyacetone and its cation. Notably, we observed a discrepancy in the neutral spectrum within the CH stretch region, depending on whether the parent or fragment channel was monitored. This observation suggests that the near-threshold dissociative ionization process exhibits mode-selectivity, implying that certain vibrational modes play a crucial role in either facilitating or inhibiting the dissociation event.

Original language	English
Article number	139871
Journal	Journal of Molecular Structure
Volume	1321
DOIs	https://doi.org/10.1016/j.molstruc.2024.139871
State	Published - 5 Feb 2025

Keywords

Cationic structure
Infrared spectroscopy
Molecular structure

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10.1016/j.molstruc.2024.139871

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title = "Vibrational spectroscopy and structural characterization of neutral and cationic hydroxyacetone",

abstract = "In this study, we utilized the infrared (IR)–vacuum-ultraviolet (VUV) non-resonant ionization and fragmentation detected IR spectroscopy (NRIFD-IR) technique to explore the IR spectra (2700–7200 cm-1) and the structures of both neutral and cationic hydroxyacetone. By comparing the experimentally obtained IR spectra with the anharmonic frequencies calculated at the B2PLYP-D3/cc-pVTZ and B3LYP-D3(BJ)/def2-TZVPP level of theory, we assigned the structures of hydroxyacetone and its cation. Notably, we observed a discrepancy in the neutral spectrum within the CH stretch region, depending on whether the parent or fragment channel was monitored. This observation suggests that the near-threshold dissociative ionization process exhibits mode-selectivity, implying that certain vibrational modes play a crucial role in either facilitating or inhibiting the dissociation event.",

keywords = "Cationic structure, Infrared spectroscopy, Molecular structure",

author = "Ende Huang and Siyue Liu and Xiaohu Zhou and Licheng Zhong and Shuze Ma and Ransheng Wang and Hongwei Li and Jinrong Yang and Xiao He and Wenrui Dong and Xueming Yang",

note = "Publisher Copyright: {\textcopyright} 2024 Elsevier B.V.",

year = "2025",

month = feb,

day = "5",

doi = "10.1016/j.molstruc.2024.139871",

language = "英语",

volume = "1321",

journal = "Journal of Molecular Structure",

issn = "0022-2860",

publisher = "Elsevier B.V.",

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TY - JOUR

T1 - Vibrational spectroscopy and structural characterization of neutral and cationic hydroxyacetone

AU - Huang, Ende

AU - Liu, Siyue

AU - Zhou, Xiaohu

AU - Zhong, Licheng

AU - Ma, Shuze

AU - Wang, Ransheng

AU - Li, Hongwei

AU - Yang, Jinrong

AU - He, Xiao

AU - Dong, Wenrui

AU - Yang, Xueming

PY - 2025/2/5

Y1 - 2025/2/5

N2 - In this study, we utilized the infrared (IR)–vacuum-ultraviolet (VUV) non-resonant ionization and fragmentation detected IR spectroscopy (NRIFD-IR) technique to explore the IR spectra (2700–7200 cm-1) and the structures of both neutral and cationic hydroxyacetone. By comparing the experimentally obtained IR spectra with the anharmonic frequencies calculated at the B2PLYP-D3/cc-pVTZ and B3LYP-D3(BJ)/def2-TZVPP level of theory, we assigned the structures of hydroxyacetone and its cation. Notably, we observed a discrepancy in the neutral spectrum within the CH stretch region, depending on whether the parent or fragment channel was monitored. This observation suggests that the near-threshold dissociative ionization process exhibits mode-selectivity, implying that certain vibrational modes play a crucial role in either facilitating or inhibiting the dissociation event.

AB - In this study, we utilized the infrared (IR)–vacuum-ultraviolet (VUV) non-resonant ionization and fragmentation detected IR spectroscopy (NRIFD-IR) technique to explore the IR spectra (2700–7200 cm-1) and the structures of both neutral and cationic hydroxyacetone. By comparing the experimentally obtained IR spectra with the anharmonic frequencies calculated at the B2PLYP-D3/cc-pVTZ and B3LYP-D3(BJ)/def2-TZVPP level of theory, we assigned the structures of hydroxyacetone and its cation. Notably, we observed a discrepancy in the neutral spectrum within the CH stretch region, depending on whether the parent or fragment channel was monitored. This observation suggests that the near-threshold dissociative ionization process exhibits mode-selectivity, implying that certain vibrational modes play a crucial role in either facilitating or inhibiting the dissociation event.

KW - Cationic structure

KW - Infrared spectroscopy

KW - Molecular structure

UR - https://www.scopus.com/pages/publications/85203245470

U2 - 10.1016/j.molstruc.2024.139871

DO - 10.1016/j.molstruc.2024.139871

M3 - 文章

AN - SCOPUS:85203245470

SN - 0022-2860

VL - 1321

JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

M1 - 139871

ER -

Vibrational spectroscopy and structural characterization of neutral and cationic hydroxyacetone

Abstract

Keywords

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